2-[[3-(trifluoromethyl)phenyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C16H14F3NO2 — CID 47004139

IUPAC2-[[3-(trifluoromethyl)phenyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H14F3NO2/c17-16(18,19)11-5-3-4-10(8-11)9-20-14(21)12-6-1-2-7-13(12)15(20)22/h1-5,8,12-13H,6-7,9H2
InChIKeyVYVIGLNTLFJCNV-UHFFFAOYSA-N
MW309.29 g/mol
LogP3.16
Rot. Bonds2

About 2-[[3-(trifluoromethyl)phenyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-[[3-(trifluoromethyl)phenyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 47004139) has the molecular formula C16H14F3NO2 and a molecular weight of 309.29 g/mol. Its IUPAC name is 2-[[3-(trifluoromethyl)phenyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[[3-(trifluoromethyl)phenyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID47004139
Molecular FormulaC16H14F3NO2
Molecular Weight309.29 g/mol
Exact Mass309.10
IUPAC Name2-[[3-(trifluoromethyl)phenyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H14F3NO2/c17-16(18,19)11-5-3-4-10(8-11)9-20-14(21)12-6-1-2-7-13(12)15(20)22/h1-5,8,12-13H,6-7,9H2
InChIKeyVYVIGLNTLFJCNV-UHFFFAOYSA-N
XLogP3.16
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[[3-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 176730709
(3aS,7aS)-2-[[3-[[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]phenyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98345775
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 2569617
(3aS,7aS)-2-[(3-methylphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98346033
(3aS,7aR)-2-benzyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 795274
6-(hydroxymethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 115009877
(3aS,7aR)-2-[[4-[[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]phenyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7640183
1-[[3-(trifluoromethyl)phenyl]methyl]-3H-indol-2-one
CID 141283536
1-methyl-2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-4-one
CID 169159945
(7aR)-6-[[3-(trifluoromethyl)phenyl]methyl]-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione
CID 110191703
1-cyclopropyl-3-[[3-(trifluoromethyl)phenyl]methyl]imidazolidine-2,4-dione
CID 87022452
4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]-3H-pyrrol-2-one
CID 174649113

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(trifluoromethyl)phenyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[[3-(trifluoromethyl)phenyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 47004139) is 2-[[3-(trifluoromethyl)phenyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[[3-(trifluoromethyl)phenyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[[3-(trifluoromethyl)phenyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1C2CC=CCC2C(=O)N1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[[3-(trifluoromethyl)phenyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is VYVIGLNTLFJCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO2/c17-16(18,19)11-5-3-4-10(8-11)9-20-14(21)12-6-1-2-7-13(12)15(20)22/h1-5,8,12-13H,6-7,9H2.
What are the key properties of 2-[[3-(trifluoromethyl)phenyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-[[3-(trifluoromethyl)phenyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 309.29 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(trifluoromethyl)phenyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 47004139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).